4-aminobutane-1-sulfonic acid;butane

C8H21NO3S — CID 172845680

IUPAC4-aminobutane-1-sulfonic acid;butane
SMILESCCCC.NCCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S.C4H10/c5-3-1-2-4-9(6,7)8;1-3-4-2/h1-5H2,(H,6,7,8);3-4H2,1-2H3
InChIKeyXJQBVLJTTSACDB-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.42
Rot. Bonds5

About 4-aminobutane-1-sulfonic acid;butane

4-aminobutane-1-sulfonic acid;butane (PubChem CID 172845680) has the molecular formula C8H21NO3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-aminobutane-1-sulfonic acid;butane.

Molecular Properties

Compound Name4-aminobutane-1-sulfonic acid;butane
PubChem CID172845680
Molecular FormulaC8H21NO3S
Molecular Weight211.33 g/mol
Exact Mass211.12
IUPAC Name4-aminobutane-1-sulfonic acid;butane
SMILESCCCC.NCCCCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S.C4H10/c5-3-1-2-4-9(6,7)8;1-3-4-2/h1-5H2,(H,6,7,8);3-4H2,1-2H3
InChIKeyXJQBVLJTTSACDB-UHFFFAOYSA-N
XLogP1.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butan-1-amine;butane-1-sulfonic acid
CID 159596824
sodium;4-aminobutane-1-sulfonic acid;hydride
CID 173095969
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
methanamine;pentane-1-sulfonic acid
CID 87578509
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
gold;pentane-1-sulfonic acid
CID 174800543
decane-1-sulfonic acid
CID 157391186
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
6-methylheptan-1-amine;8-methylnonane-1-sulfonic acid
CID 175529439
hydrazine;propane-1-sulfonic acid
CID 159325511
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112

Frequently Asked Questions

What is the IUPAC name of 4-aminobutane-1-sulfonic acid;butane?
The IUPAC name of 4-aminobutane-1-sulfonic acid;butane (CID 172845680) is 4-aminobutane-1-sulfonic acid;butane.
What is the SMILES notation for 4-aminobutane-1-sulfonic acid;butane?
The canonical SMILES for 4-aminobutane-1-sulfonic acid;butane is CCCC.NCCCCS(=O)(=O)O.
What is the InChIKey of 4-aminobutane-1-sulfonic acid;butane?
The InChIKey is XJQBVLJTTSACDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.C4H10/c5-3-1-2-4-9(6,7)8;1-3-4-2/h1-5H2,(H,6,7,8);3-4H2,1-2H3.
What are the key properties of 4-aminobutane-1-sulfonic acid;butane?
4-aminobutane-1-sulfonic acid;butane has a molecular weight of 211.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutane-1-sulfonic acid;butane is sourced from PubChem (CID 172845680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).